http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html
2011/10/2 Gerhard Fecher <fecher at uni-mainz.de>: > I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k > and face a problem that appeared sometime ago to someone else for > gamma-brass, too. > > The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ. > It is interesting to note that it was running with some older Version of > Wien2k with much more > k-points and all other input unchanged (I just did not finish that > calculation and don't remember > which Version of Wien it was). > > Peter, > in about July you were sending a revised lopw.f with relaxed conditions for > orthogonality, unfortunatel I don't have it anymore, > could you ?(or anyone else) send it to me that I can test wether it also > solves my problem. > (I have an struct file attached that was created from a P1 cif File, > alternative positions for the atoms > result in the same error) > > Ciao > Gerhard > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi